ACCESSION: MSBNK-RIKEN_NPDepo-NGA02479
RECORD_TITLE: Dihydroergocristine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe
COMMENT: SubCategory_DNP: Alkaloids derived from tryptophan, Ergot alkaloids, Clavine alkaloid

CH$NAME: Dihydroergocristine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₅H₄₁N₅O₅
CH$EXACT_MASS: 611.7475
CH$SMILES: CC(C)[C@@]1(N=C(O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
CH$IUPAC: InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1
CH$LINK: CAS 17479-19-5
CH$LINK: CHEMSPIDER 96884
CH$LINK: INCHIKEY DEQITUUQPICUMR-HJPBWRTMSA-N
CH$LINK: COMPTOX DTXSID3046322
CH$LINK: PUBCHEM CID:107715

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0020009000-0e7403bb0be71e65b16a
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  269.4 0.59 0
  269.5 1.57 1
  269.6 3.84 3
  269.7 7.89 7
  269.8 13.68 13
  269.9 20.6 20
  270.0 27.6 27
  270.1 33.16 33
  270.2 35.51 35
  270.3 33.12 33
  270.4 25.71 25
  270.5 15.25 15
  270.6 5.6 5
  270.7 0.16 0
  349.6 1.26 1
  349.7 2.49 2
  349.8 4.29 4
  349.9 6.45 6
  350.0 8.45 8
  350.1 9.72 9
  350.2 10.02 10
  350.3 9.42 9
  350.4 8.0 7
  350.5 5.71 5
  350.6 2.97 2
  593.7 2.33 2
  593.8 3.32 3
  593.9 4.63 4
  594.0 6.39 6
  594.1 8.32 8
  594.2 9.83 9
  594.3 10.45 10
  594.4 9.95 9
  594.5 8.23 8
  594.6 5.47 5
  594.7 2.49 2
  611.3 0.53 0
  611.4 1.91 1
  611.5 4.6 4
  611.6 9.1 9
  611.7 16.51 16
  611.8 28.07 28
  611.9 43.72 43
  612.0 61.54 61
  612.1 78.86 78
  612.2 92.73 92
  612.3 100.0 99
  612.4 97.83 97
  612.5 84.65 84
  612.6 61.53 61
  612.7 34.02 33
  612.8 10.99 10
  612.9 0.05 0
//